4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid

C17H13N7O3S2 — CID 170028654

IUPAC4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCn1c2nc(Cc3ccn[nH]3)sc2c2cnn(Cc3csc(C(=O)O)n3)c(=O)c21
InChIInChI=1S/C17H13N7O3S2/c1-23-12-10(13-14(23)21-11(29-13)4-8-2-3-18-22-8)5-19-24(16(12)25)6-9-7-28-15(20-9)17(26)27/h2-3,5,7H,4,6H2,1H3,(H,18,22)(H,26,27)
InChIKeyJOZWQQDAJIGQNV-UHFFFAOYSA-N
MW427.47 g/mol
LogP1.86
Rot. Bonds5

About 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid

4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 170028654) has the molecular formula C17H13N7O3S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID170028654
Molecular FormulaC17H13N7O3S2
Molecular Weight427.47 g/mol
Exact Mass427.05
IUPAC Name4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCn1c2nc(Cc3ccn[nH]3)sc2c2cnn(Cc3csc(C(=O)O)n3)c(=O)c21
InChIInChI=1S/C17H13N7O3S2/c1-23-12-10(13-14(23)21-11(29-13)4-8-2-3-18-22-8)5-19-24(16(12)25)6-9-7-28-15(20-9)17(26)27/h2-3,5,7H,4,6H2,1H3,(H,18,22)(H,26,27)
InChIKeyJOZWQQDAJIGQNV-UHFFFAOYSA-N
XLogP1.86
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
7-methyl-10-[(4-methylpyrimidin-2-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157358774
ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530614
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 166834160
10-[[4-(2-aminoprop-2-enyl)-1-methylpyrazol-3-yl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570665
7-methyl-10-[2-(6-methyl-2-pyridinyl)ethyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570662
10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174040992
4-[[6-amino-4-[[1-methyl-3-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]pyrazol-4-yl]methyl]-2-pyridinyl]methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158223
10-[2-amino-4,4,4-trifluoro-3-(methyliminomethyl)but-2-enyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174020805
3-amino-2-methanimidoyl-4-[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]but-2-enenitrile
CID 174041002
4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide
CID 167628350
4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158208

Frequently Asked Questions

What is the IUPAC name of 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid (CID 170028654) is 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid is Cn1c2nc(Cc3ccn[nH]3)sc2c2cnn(Cc3csc(C(=O)O)n3)c(=O)c21.
What is the InChIKey of 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is JOZWQQDAJIGQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O3S2/c1-23-12-10(13-14(23)21-11(29-13)4-8-2-3-18-22-8)5-19-24(16(12)25)6-9-7-28-15(20-9)17(26)27/h2-3,5,7H,4,6H2,1H3,(H,18,22)(H,26,27).
What are the key properties of 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 427.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 170028654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).