4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C17H18ClN3O3S — CID 2984920

IUPAC4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H18ClN3O3S/c1-9(22)19-13-8-14(24-2)10(7-11(13)18)16(23)21-17-20-12-5-3-4-6-15(12)25-17/h7-8H,3-6H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyUPMZCDNYZCWEBB-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.89
Rot. Bonds4

About 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2984920) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID2984920
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H18ClN3O3S/c1-9(22)19-13-8-14(24-2)10(7-11(13)18)16(23)21-17-20-12-5-3-4-6-15(12)25-17/h7-8H,3-6H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyUPMZCDNYZCWEBB-UHFFFAOYSA-N
XLogP3.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 2984920) is 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is UPMZCDNYZCWEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-9(22)19-13-8-14(24-2)10(7-11(13)18)16(23)21-17-20-12-5-3-4-6-15(12)25-17/h7-8H,3-6H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 379.87 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-chloro-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2984920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).