3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide

C19H13BrN4O4S — CID 25424854

IUPAC3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1nccs1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H13BrN4O4S/c20-14-5-2-4-13(11-14)17(25)22-16(18(26)23-19-21-7-8-29-19)10-12-3-1-6-15(9-12)24(27)28/h1-11H,(H,22,25)(H,21,23,26)/b16-10-
InChIKeyNVZJIMINXPNZPW-YBEGLDIGSA-N
MW473.31 g/mol
LogP4.22
Rot. Bonds6

About 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide

3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide (PubChem CID 25424854) has the molecular formula C19H13BrN4O4S and a molecular weight of 473.31 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
PubChem CID25424854
Molecular FormulaC19H13BrN4O4S
Molecular Weight473.31 g/mol
Exact Mass471.98
IUPAC Name3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1nccs1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H13BrN4O4S/c20-14-5-2-4-13(11-14)17(25)22-16(18(26)23-19-21-7-8-29-19)10-12-3-1-6-15(9-12)24(27)28/h1-11H,(H,22,25)(H,21,23,26)/b16-10-
InChIKeyNVZJIMINXPNZPW-YBEGLDIGSA-N
XLogP4.22
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

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N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
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CID 3011463
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 2270711
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide (CID 25424854) is 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide is O=C(Nc1nccs1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
The InChIKey is NVZJIMINXPNZPW-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H13BrN4O4S/c20-14-5-2-4-13(11-14)17(25)22-16(18(26)23-19-21-7-8-29-19)10-12-3-1-6-15(9-12)24(27)28/h1-11H,(H,22,25)(H,21,23,26)/b16-10-.
What are the key properties of 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide?
3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide has a molecular weight of 473.31 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 25424854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).