4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide

C14H13N3O4S2 — CID 54693810

IUPAC4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide
SMILESCN1c2ccccc2C(C(=O)Nc2nccs2)=C(O)CS1(=O)=O
InChIInChI=1S/C14H13N3O4S2/c1-17-10-5-3-2-4-9(10)12(11(18)8-23(17,20)21)13(19)16-14-15-6-7-22-14/h2-7,18H,8H2,1H3,(H,15,16,19)
InChIKeyZGKWHQNXVWODHO-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.83
Rot. Bonds2

About 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide

4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide (PubChem CID 54693810) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide
PubChem CID54693810
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC Name4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide
SMILESCN1c2ccccc2C(C(=O)Nc2nccs2)=C(O)CS1(=O)=O
InChIInChI=1S/C14H13N3O4S2/c1-17-10-5-3-2-4-9(10)12(11(18)8-23(17,20)21)13(19)16-14-15-6-7-22-14/h2-7,18H,8H2,1H3,(H,15,16,19)
InChIKeyZGKWHQNXVWODHO-UHFFFAOYSA-N
XLogP1.83
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-5-oxo-1-phenyl-N-(1,3-thiazol-2-yl)-2H-pyrrole-4-carboxamide
CID 99978161
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CID 54688181
7-chloro-3-hydroxy-2-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)-1λ6,2-benzothiazine-4-carboxamide
CID 10761767
1-methyl-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
CID 2999793
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
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CID 3148603
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CID 940171
2-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 121020386
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 7685953
2,3-diphenyl-N-(1,3-thiazol-2-yl)-3,4-dihydropyrazole-5-carboxamide
CID 42888150
2-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 63107522
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide (CID 54693810) is 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide is CN1c2ccccc2C(C(=O)Nc2nccs2)=C(O)CS1(=O)=O.
What is the InChIKey of 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide?
The InChIKey is ZGKWHQNXVWODHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c1-17-10-5-3-2-4-9(10)12(11(18)8-23(17,20)21)13(19)16-14-15-6-7-22-14/h2-7,18H,8H2,1H3,(H,15,16,19).
What are the key properties of 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide?
4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-2,2-dioxo-N-(1,3-thiazol-2-yl)-3H-2λ6,1-benzothiazepine-5-carboxamide is sourced from PubChem (CID 54693810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).