N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide

C38H28N4O3S2 — CID 19059419

IUPACN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C38H28N4O3S2/c43-36(42-32-14-6-8-16-34(32)47-35-17-9-7-15-33(35)42)24-46-28-20-18-27(19-21-28)40-38(45)31(41-37(44)25-10-2-1-3-11-25)22-26-23-39-30-13-5-4-12-29(26)30/h1-23,39H,24H2,(H,40,45)(H,41,44)/b31-22-
InChIKeyPRTSBMJOBRYWDQ-VAMRJTSQSA-N
MW652.80 g/mol
LogP8.50
Rot. Bonds8

About N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19059419) has the molecular formula C38H28N4O3S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19059419
Molecular FormulaC38H28N4O3S2
Molecular Weight652.80 g/mol
Exact Mass652.16
IUPAC NameN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C38H28N4O3S2/c43-36(42-32-14-6-8-16-34(32)47-35-17-9-7-15-33(35)42)24-46-28-20-18-27(19-21-28)40-38(45)31(41-37(44)25-10-2-1-3-11-25)22-26-23-39-30-13-5-4-12-29(26)30/h1-23,39H,24H2,(H,40,45)(H,41,44)/b31-22-
InChIKeyPRTSBMJOBRYWDQ-VAMRJTSQSA-N
XLogP8.50
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19059636
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193246
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301920
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059467
N-[(E)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658020
N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059465
N-[(E)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658336
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315754
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19315799
N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315772
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784208
N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658347

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19059419) is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is PRTSBMJOBRYWDQ-VAMRJTSQSA-N. The full InChI is InChI=1S/C38H28N4O3S2/c43-36(42-32-14-6-8-16-34(32)47-35-17-9-7-15-33(35)42)24-46-28-20-18-27(19-21-28)40-38(45)31(41-37(44)25-10-2-1-3-11-25)22-26-23-39-30-13-5-4-12-29(26)30/h1-23,39H,24H2,(H,40,45)(H,41,44)/b31-22-.
What are the key properties of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 652.80 g/mol, XLogP of 8.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).