10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C20H18N8OS2 — CID 174040887

IUPAC10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILES[H]/N=C/C=C(N)Cc1nc2c(s1)c1cnn(Cc3cccc4sc(N)nc34)c(=O)c1n2C
InChIInChI=1S/C20H18N8OS2/c1-27-16-12(17-18(27)25-14(31-17)7-11(22)5-6-21)8-24-28(19(16)29)9-10-3-2-4-13-15(10)26-20(23)30-13/h2-6,8,21H,7,9,22H2,1H3,(H2,23,26)/b11-5?,21-6+
InChIKeySAKLYSCRKQHFBY-HWFBNZHKSA-N
MW450.55 g/mol
LogP2.62
Rot. Bonds5

About 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 174040887) has the molecular formula C20H18N8OS2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID174040887
Molecular FormulaC20H18N8OS2
Molecular Weight450.55 g/mol
Exact Mass450.10
IUPAC Name10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILES[H]/N=C/C=C(N)Cc1nc2c(s1)c1cnn(Cc3cccc4sc(N)nc34)c(=O)c1n2C
InChIInChI=1S/C20H18N8OS2/c1-27-16-12(17-18(27)25-14(31-17)7-11(22)5-6-21)8-24-28(19(16)29)9-10-3-2-4-13-15(10)26-20(23)30-13/h2-6,8,21H,7,9,22H2,1H3,(H2,23,26)/b11-5?,21-6+
InChIKeySAKLYSCRKQHFBY-HWFBNZHKSA-N
XLogP2.62
TPSA141.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-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 158553865
3-[[10-(1H-indazol-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]methylamino]cyclopropane-1,2-dione
CID 163575847
4-(aminomethyl)-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-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 150091094
7-methyl-10-[(2-methyl-1,3-dihydroindazol-4-yl)methyl]-4-[(6-oxo-1H-pyridin-2-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 142531051
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
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
10-(1H-indol-4-ylmethyl)-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167535950
10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(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 166834070
10-benzyl-7-methyl-4-(2H-tetrazol-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 154589003
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345
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
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

Frequently Asked Questions

What is the IUPAC name of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 174040887) is 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is [H]/N=C/C=C(N)Cc1nc2c(s1)c1cnn(Cc3cccc4sc(N)nc34)c(=O)c1n2C.
What is the InChIKey of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is SAKLYSCRKQHFBY-HWFBNZHKSA-N. The full InChI is InChI=1S/C20H18N8OS2/c1-27-16-12(17-18(27)25-14(31-17)7-11(22)5-6-21)8-24-28(19(16)29)9-10-3-2-4-13-15(10)26-20(23)30-13/h2-6,8,21H,7,9,22H2,1H3,(H2,23,26)/b11-5?,21-6+.
What are the key properties of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 450.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 174040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).