10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C14H13N3OS3 — CID 2532727

IUPAC10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1csc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C14H13N3OS3/c1-7-5-19-14(15-7)20-6-10-16-12(18)11-8-3-2-4-9(8)21-13(11)17-10/h5H,2-4,6H2,1H3,(H,16,17,18)
InChIKeyAEJLABBTPBVBLZ-UHFFFAOYSA-N
MW335.48 g/mol
LogP3.53
Rot. Bonds3

About 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 2532727) has the molecular formula C14H13N3OS3 and a molecular weight of 335.48 g/mol. Its IUPAC name is 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID2532727
Molecular FormulaC14H13N3OS3
Molecular Weight335.48 g/mol
Exact Mass335.02
IUPAC Name10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1csc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C14H13N3OS3/c1-7-5-19-14(15-7)20-6-10-16-12(18)11-8-3-2-4-9(8)21-13(11)17-10/h5H,2-4,6H2,1H3,(H,16,17,18)
InChIKeyAEJLABBTPBVBLZ-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 2532727) is 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cc1csc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1.
What is the InChIKey of 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is AEJLABBTPBVBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS3/c1-7-5-19-14(15-7)20-6-10-16-12(18)11-8-3-2-4-9(8)21-13(11)17-10/h5H,2-4,6H2,1H3,(H,16,17,18).
What are the key properties of 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 335.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 2532727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).