(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide

C20H13N5O7S — CID 92836550

IUPAC(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
SMILESCOc1ccc(NC(=O)C(=O)[C@H](C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N5O7S/c1-32-13-6-7-15(17(8-13)25(30)31)22-19(27)18(26)14(9-21)20-23-16(10-33-20)11-2-4-12(5-3-11)24(28)29/h2-8,10,14H,1H3,(H,22,27)/t14-/m0/s1
InChIKeyRFFLIPPCWUANLL-AWEZNQCLSA-N
MW467.42 g/mol
LogP3.45
Rot. Bonds8

About (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide

(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide (PubChem CID 92836550) has the molecular formula C20H13N5O7S and a molecular weight of 467.42 g/mol. Its IUPAC name is (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide.

Molecular Properties

Compound Name(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
PubChem CID92836550
Molecular FormulaC20H13N5O7S
Molecular Weight467.42 g/mol
Exact Mass467.05
IUPAC Name(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
SMILESCOc1ccc(NC(=O)C(=O)[C@H](C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N5O7S/c1-32-13-6-7-15(17(8-13)25(30)31)22-19(27)18(26)14(9-21)20-23-16(10-33-20)11-2-4-12(5-3-11)24(28)29/h2-8,10,14H,1H3,(H,22,27)/t14-/m0/s1
InChIKeyRFFLIPPCWUANLL-AWEZNQCLSA-N
XLogP3.45
TPSA178.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
CID 4673556
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 94811845
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
CID 129369415
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3842926
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6272402
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3716146
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide?
The IUPAC name of (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide (CID 92836550) is (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide.
What is the SMILES notation for (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide?
The canonical SMILES for (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide is COc1ccc(NC(=O)C(=O)[C@H](C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide?
The InChIKey is RFFLIPPCWUANLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H13N5O7S/c1-32-13-6-7-15(17(8-13)25(30)31)22-19(27)18(26)14(9-21)20-23-16(10-33-20)11-2-4-12(5-3-11)24(28)29/h2-8,10,14H,1H3,(H,22,27)/t14-/m0/s1.
What are the key properties of (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide?
(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide has a molecular weight of 467.42 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide is sourced from PubChem (CID 92836550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).