(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide

C19H15N5O3S — CID 134009038

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3nc4ccccc4s3)cnc2n(C)c1=O
InChIInChI=1S/C19H15N5O3S/c1-23-17-12(18(26)24(2)19(23)27)9-11(10-20-17)21-15(25)7-8-16-22-13-5-3-4-6-14(13)28-16/h3-10H,1-2H3,(H,21,25)/b8-7+
InChIKeyGNGASZHHTAJUMJ-BQYQJAHWSA-N
MW393.43 g/mol
LogP1.89
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide (PubChem CID 134009038) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
PubChem CID134009038
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3nc4ccccc4s3)cnc2n(C)c1=O
InChIInChI=1S/C19H15N5O3S/c1-23-17-12(18(26)24(2)19(23)27)9-11(10-20-17)21-15(25)7-8-16-22-13-5-3-4-6-14(13)28-16/h3-10H,1-2H3,(H,21,25)/b8-7+
InChIKeyGNGASZHHTAJUMJ-BQYQJAHWSA-N
XLogP1.89
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 134024960
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 55457929
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 52550102
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 55457385
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 9247902
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55457394
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 55456862
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 134009105

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide (CID 134009038) is (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide is Cn1c(=O)c2cc(NC(=O)/C=C/c3nc4ccccc4s3)cnc2n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The InChIKey is GNGASZHHTAJUMJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-23-17-12(18(26)24(2)19(23)27)9-11(10-20-17)21-15(25)7-8-16-22-13-5-3-4-6-14(13)28-16/h3-10H,1-2H3,(H,21,25)/b8-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide has a molecular weight of 393.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide is sourced from PubChem (CID 134009038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).