(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C24H18N4O3S2 — CID 2217476

IUPAC(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H18N4O3S2/c1-15-18(23-25-20-9-2-3-11-21(20)33-23)8-5-10-19(15)26-24(32)27-22(29)13-12-16-6-4-7-17(14-16)28(30)31/h2-14H,1H3,(H2,26,27,29,32)/b13-12+
InChIKeyRGMWYGNNZBGPCT-OUKQBFOZSA-N
MW474.57 g/mol
LogP5.71
Rot. Bonds5

About (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2217476) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2217476
Molecular FormulaC24H18N4O3S2
Molecular Weight474.57 g/mol
Exact Mass474.08
IUPAC Name(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H18N4O3S2/c1-15-18(23-25-20-9-2-3-11-21(20)33-23)8-5-10-19(15)26-24(32)27-22(29)13-12-16-6-4-7-17(14-16)28(30)31/h2-14H,1H3,(H2,26,27,29,32)/b13-12+
InChIKeyRGMWYGNNZBGPCT-OUKQBFOZSA-N
XLogP5.71
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.71
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3530612
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
CID 28692773
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 2217476) is (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is Cc1c(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1.
What is the InChIKey of (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is RGMWYGNNZBGPCT-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-15-18(23-25-20-9-2-3-11-21(20)33-23)8-5-10-19(15)26-24(32)27-22(29)13-12-16-6-4-7-17(14-16)28(30)31/h2-14H,1H3,(H2,26,27,29,32)/b13-12+.
What are the key properties of (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 474.57 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2217476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).