3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C19H22N4O3S — CID 24627468

IUPAC3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESC=CCN(C(=O)CCNc1ccccc1[N+](=O)[O-])c1nc2c(s1)CCCC2
InChIInChI=1S/C19H22N4O3S/c1-2-13-22(19-21-15-8-4-6-10-17(15)27-19)18(24)11-12-20-14-7-3-5-9-16(14)23(25)26/h2-3,5,7,9,20H,1,4,6,8,10-13H2
InChIKeyALIVPPLVCWYDEK-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.95
Rot. Bonds8

About 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 24627468) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID24627468
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESC=CCN(C(=O)CCNc1ccccc1[N+](=O)[O-])c1nc2c(s1)CCCC2
InChIInChI=1S/C19H22N4O3S/c1-2-13-22(19-21-15-8-4-6-10-17(15)27-19)18(24)11-12-20-14-7-3-5-9-16(14)23(25)26/h2-3,5,7,9,20H,1,4,6,8,10-13H2
InChIKeyALIVPPLVCWYDEK-UHFFFAOYSA-N
XLogP3.95
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 8501445
3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 29428039
4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 8501451
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 46690274
N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 33077353
(E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 9112095
4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43039321
2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 153250916
N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thieno[2,3-c]pyridine-7-carboxamide
CID 126825670
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 24627468) is 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is C=CCN(C(=O)CCNc1ccccc1[N+](=O)[O-])c1nc2c(s1)CCCC2.
What is the InChIKey of 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ALIVPPLVCWYDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-2-13-22(19-21-15-8-4-6-10-17(15)27-19)18(24)11-12-20-14-7-3-5-9-16(14)23(25)26/h2-3,5,7,9,20H,1,4,6,8,10-13H2.
What are the key properties of 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 386.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 24627468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).