N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C32H23FN2O5S — CID 19300637

IUPACN-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCc2cc3ccc(O)cc3oc2=O)c1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C32H23FN2O5S/c33-24-12-9-20(10-13-24)15-28(35-30(37)21-5-2-1-3-6-21)31(38)34-25-7-4-8-27(17-25)41-19-23-16-22-11-14-26(36)18-29(22)40-32(23)39/h1-18,36H,19H2,(H,34,38)(H,35,37)/b28-15-
InChIKeyNVPQNGVTLQMPFJ-MBTHVWNTSA-N
MW566.61 g/mol
LogP6.34
Rot. Bonds8

About N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300637) has the molecular formula C32H23FN2O5S and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300637
Molecular FormulaC32H23FN2O5S
Molecular Weight566.61 g/mol
Exact Mass566.13
IUPAC NameN-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCc2cc3ccc(O)cc3oc2=O)c1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C32H23FN2O5S/c33-24-12-9-20(10-13-24)15-28(35-30(37)21-5-2-1-3-6-21)31(38)34-25-7-4-8-27(17-25)41-19-23-16-22-11-14-26(36)18-29(22)40-32(23)39/h1-18,36H,19H2,(H,34,38)(H,35,37)/b28-15-
InChIKeyNVPQNGVTLQMPFJ-MBTHVWNTSA-N
XLogP6.34
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-fluorophenyl)-3-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22784146
N-[(Z)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300522
N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300384
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300633
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310631
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19300796
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301433
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301503
5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19310617
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320345

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19300637) is N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCc2cc3ccc(O)cc3oc2=O)c1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NVPQNGVTLQMPFJ-MBTHVWNTSA-N. The full InChI is InChI=1S/C32H23FN2O5S/c33-24-12-9-20(10-13-24)15-28(35-30(37)21-5-2-1-3-6-21)31(38)34-25-7-4-8-27(17-25)41-19-23-16-22-11-14-26(36)18-29(22)40-32(23)39/h1-18,36H,19H2,(H,34,38)(H,35,37)/b28-15-.
What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 566.61 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluorophenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).