2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one

C12H9ClN2O3S2 — CID 167901706

IUPAC2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc2c1S(=O)(=O)N(Cc1nc(Cl)cs1)C2=O
InChIInChI=1S/C12H9ClN2O3S2/c1-7-3-2-4-8-11(7)20(17,18)15(12(8)16)5-10-14-9(13)6-19-10/h2-4,6H,5H2,1H3
InChIKeyZSWRVBGGEBIRQK-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.45
Rot. Bonds2

About 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one

2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 167901706) has the molecular formula C12H9ClN2O3S2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID167901706
Molecular FormulaC12H9ClN2O3S2
Molecular Weight328.80 g/mol
Exact Mass327.97
IUPAC Name2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc2c1S(=O)(=O)N(Cc1nc(Cl)cs1)C2=O
InChIInChI=1S/C12H9ClN2O3S2/c1-7-3-2-4-8-11(7)20(17,18)15(12(8)16)5-10-14-9(13)6-19-10/h2-4,6H,5H2,1H3
InChIKeyZSWRVBGGEBIRQK-UHFFFAOYSA-N
XLogP2.45
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 167901706) is 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cccc2c1S(=O)(=O)N(Cc1nc(Cl)cs1)C2=O.
What is the InChIKey of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ZSWRVBGGEBIRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S2/c1-7-3-2-4-8-11(7)20(17,18)15(12(8)16)5-10-14-9(13)6-19-10/h2-4,6H,5H2,1H3.
What are the key properties of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 328.80 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-7-methyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 167901706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).