methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

C18H17ClF3N3O3S — CID 5092630

IUPACmethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O3S/c1-28-15(27)17(18(20,21)22,24-14(26)10-6-2-3-7-11(10)19)25-16-23-12-8-4-5-9-13(12)29-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,25)(H,24,26)
InChIKeyHBTACSFDLYDDGM-UHFFFAOYSA-N
MW447.87 g/mol
LogP3.95
Rot. Bonds5

About methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 5092630) has the molecular formula C18H17ClF3N3O3S and a molecular weight of 447.87 g/mol. Its IUPAC name is methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
PubChem CID5092630
Molecular FormulaC18H17ClF3N3O3S
Molecular Weight447.87 g/mol
Exact Mass447.06
IUPAC Namemethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O3S/c1-28-15(27)17(18(20,21)22,24-14(26)10-6-2-3-7-11(10)19)25-16-23-12-8-4-5-9-13(12)29-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,25)(H,24,26)
InChIKeyHBTACSFDLYDDGM-UHFFFAOYSA-N
XLogP3.95
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
CID 171981839
methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
CID 5238902
2-chloro-N-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]benzamide
CID 7948509
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide
CID 4271203
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
3-amino-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 115930466
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112
3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 897168
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 methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (CID 5092630) is methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is COC(=O)C(NC(=O)c1ccccc1Cl)(Nc1nc2c(s1)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is HBTACSFDLYDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3S/c1-28-15(27)17(18(20,21)22,24-14(26)10-6-2-3-7-11(10)19)25-16-23-12-8-4-5-9-13(12)29-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 447.87 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 5092630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).