2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide

C21H13N5O4S — CID 55822112

IUPAC2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cnc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C21H13N5O4S/c27-18(11-8-14-17(22-10-11)24-20(29)25-19(14)28)26-21-23-15-7-6-13(9-16(15)31-21)30-12-4-2-1-3-5-12/h1-10H,(H,23,26,27)(H2,22,24,25,28,29)
InChIKeyGHXGCONGZVXWBR-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.27
Rot. Bonds4

About 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide

2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55822112) has the molecular formula C21H13N5O4S and a molecular weight of 431.43 g/mol. Its IUPAC name is 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID55822112
Molecular FormulaC21H13N5O4S
Molecular Weight431.43 g/mol
Exact Mass431.07
IUPAC Name2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cnc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C21H13N5O4S/c27-18(11-8-14-17(22-10-11)24-20(29)25-19(14)28)26-21-23-15-7-6-13(9-16(15)31-21)30-12-4-2-1-3-5-12/h1-10H,(H,23,26,27)(H2,22,24,25,28,29)
InChIKeyGHXGCONGZVXWBR-UHFFFAOYSA-N
XLogP3.27
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
2-oxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-quinoline-4-carboxamide
CID 7872514
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948430
3-(dimethylsulfamoyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 4800277
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 75479339
2,5-dimethyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 71890744
2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 45267313
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide (CID 55822112) is 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide is O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cnc2[nH]c(=O)[nH]c(=O)c2c1.
What is the InChIKey of 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GHXGCONGZVXWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O4S/c27-18(11-8-14-17(22-10-11)24-20(29)25-19(14)28)26-21-23-15-7-6-13(9-16(15)31-21)30-12-4-2-1-3-5-12/h1-10H,(H,23,26,27)(H2,22,24,25,28,29).
What are the key properties of 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?
2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 431.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55822112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).