12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C17H13N7OS3 — CID 55727517

IUPAC12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CSc3nnc(Nc4ccccc4)s3)nnc12
InChIInChI=1S/C17H13N7OS3/c1-23-14(25)13-11(7-8-26-13)24-12(19-21-16(23)24)9-27-17-22-20-15(28-17)18-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,18,20)
InChIKeyMEMPRHIIZLIHSE-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.53
Rot. Bonds5

About 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 55727517) has the molecular formula C17H13N7OS3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID55727517
Molecular FormulaC17H13N7OS3
Molecular Weight427.54 g/mol
Exact Mass427.03
IUPAC Name12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CSc3nnc(Nc4ccccc4)s3)nnc12
InChIInChI=1S/C17H13N7OS3/c1-23-14(25)13-11(7-8-26-13)24-12(19-21-16(23)24)9-27-17-22-20-15(28-17)18-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,18,20)
InChIKeyMEMPRHIIZLIHSE-UHFFFAOYSA-N
XLogP3.53
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-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

2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 55753277
8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479728
12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 112830290
3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93071829
2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78883425
12-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479566
12-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479501
methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate
CID 56542015
12-[(3,5-dichlorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55754017
ethyl N-[5-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55753290
8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 15988304
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 36791909

Frequently Asked Questions

What is the IUPAC name of 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 55727517) is 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(CSc3nnc(Nc4ccccc4)s3)nnc12.
What is the InChIKey of 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is MEMPRHIIZLIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7OS3/c1-23-14(25)13-11(7-8-26-13)24-12(19-21-16(23)24)9-27-17-22-20-15(28-17)18-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 427.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 55727517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).