3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid

C22H23N3O3S — CID 54168321

IUPAC3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1NC(=O)c1cccc(NC2=NCCCS2)c1
InChIInChI=1S/C22H23N3O3S/c1-14-11-16(7-8-19(26)27)12-15(2)20(14)25-21(28)17-5-3-6-18(13-17)24-22-23-9-4-10-29-22/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyOTFVELVRWVPHOT-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.56
Rot. Bonds5

About 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid

3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 54168321) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
PubChem CID54168321
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1NC(=O)c1cccc(NC2=NCCCS2)c1
InChIInChI=1S/C22H23N3O3S/c1-14-11-16(7-8-19(26)27)12-15(2)20(14)25-21(28)17-5-3-6-18(13-17)24-22-23-9-4-10-29-22/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyOTFVELVRWVPHOT-UHFFFAOYSA-N
XLogP4.56
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
CID 22098946
N-(5,6-dihydro-4H-1,3-thiazin-2-yl)benzamide
CID 102046322
1-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethanone;hydrochloride
CID 67730537
3-acetamido-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
CID 7534964
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 8685723
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 7954448
3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906990
3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one
CID 3645010
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 134057668
3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid
CID 54407067
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222
N-(4-bromo-3-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 29068137

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid (CID 54168321) is 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)cc(C)c1NC(=O)c1cccc(NC2=NCCCS2)c1.
What is the InChIKey of 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is OTFVELVRWVPHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-11-16(7-8-19(26)27)12-15(2)20(14)25-21(28)17-5-3-6-18(13-17)24-22-23-9-4-10-29-22/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,23,24)(H,25,28)(H,26,27).
What are the key properties of 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 409.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 54168321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).