(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

C15H14N4O3S2 — CID 7450250

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C15H14N4O3S2/c1-8(23-15-17-11(20)7-12(18-15)22-2)13(21)19-14-16-9-5-3-4-6-10(9)24-14/h3-8H,1-2H3,(H,16,19,21)(H,17,18,20)/t8-/m0/s1
InChIKeySAUSEBDYKRLFOE-QMMMGPOBSA-N
MW362.44 g/mol
LogP2.51
Rot. Bonds5

About (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 7450250) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID7450250
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C15H14N4O3S2/c1-8(23-15-17-11(20)7-12(18-15)22-2)13(21)19-14-16-9-5-3-4-6-10(9)24-14/h3-8H,1-2H3,(H,16,19,21)(H,17,18,20)/t8-/m0/s1
InChIKeySAUSEBDYKRLFOE-QMMMGPOBSA-N
XLogP2.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685853
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 9147422
ethyl 2-[2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 17087351
(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450221
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
(2R)-N-(2-cyanophenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450263
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 136684402
(2R)-N-(5-bromo-2-pyridinyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450211
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
CID 136685910
(2R)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 135763783

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 7450250) is (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is COc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is SAUSEBDYKRLFOE-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-8(23-15-17-11(20)7-12(18-15)22-2)13(21)19-14-16-9-5-3-4-6-10(9)24-14/h3-8H,1-2H3,(H,16,19,21)(H,17,18,20)/t8-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 362.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7450250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).