(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C21H13ClN2O3S — CID 19544572

IUPAC(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H13ClN2O3S/c22-16-8-7-15(24(26)27)11-13(16)5-9-19(25)14-6-10-21-18(12-14)23-17-3-1-2-4-20(17)28-21/h1-12,23H/b9-5+
InChIKeyBTPGWEJPNTVFNR-WEVVVXLNSA-N
MW408.87 g/mol
LogP6.35
Rot. Bonds4

About (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 19544572) has the molecular formula C21H13ClN2O3S and a molecular weight of 408.87 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID19544572
Molecular FormulaC21H13ClN2O3S
Molecular Weight408.87 g/mol
Exact Mass408.03
IUPAC Name(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H13ClN2O3S/c22-16-8-7-15(24(26)27)11-13(16)5-9-19(25)14-6-10-21-18(12-14)23-17-3-1-2-4-20(17)28-21/h1-12,23H/b9-5+
InChIKeyBTPGWEJPNTVFNR-WEVVVXLNSA-N
XLogP6.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.87
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19544559
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 6065755
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
3-nitro-10H-phenothiazine-1-carbonitrile
CID 95564360

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 19544572) is (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is BTPGWEJPNTVFNR-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H13ClN2O3S/c22-16-8-7-15(24(26)27)11-13(16)5-9-19(25)14-6-10-21-18(12-14)23-17-3-1-2-4-20(17)28-21/h1-12,23H/b9-5+.
What are the key properties of (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 408.87 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).