2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate

C15H16F3N3O3S — CID 60582436

IUPAC2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate
SMILESCc1cc(C)c2nc(NC(=O)CCNC(=O)OCC(F)(F)F)sc2c1
InChIInChI=1S/C15H16F3N3O3S/c1-8-5-9(2)12-10(6-8)25-13(21-12)20-11(22)3-4-19-14(23)24-7-15(16,17)18/h5-6H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyBSBOQJZAHIDIBR-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.53
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate (PubChem CID 60582436) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate
PubChem CID60582436
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate
SMILESCc1cc(C)c2nc(NC(=O)CCNC(=O)OCC(F)(F)F)sc2c1
InChIInChI=1S/C15H16F3N3O3S/c1-8-5-9(2)12-10(6-8)25-13(21-12)20-11(22)3-4-19-14(23)24-7-15(16,17)18/h5-6H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyBSBOQJZAHIDIBR-UHFFFAOYSA-N
XLogP3.53
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 26050890
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150
methyl N-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47299822
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 17334899
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 19228149
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methylphenyl)acetamide
CID 30848217
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7542388
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926
N'-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
CID 4617775
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate (CID 60582436) is 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate is Cc1cc(C)c2nc(NC(=O)CCNC(=O)OCC(F)(F)F)sc2c1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate?
The InChIKey is BSBOQJZAHIDIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-8-5-9(2)12-10(6-8)25-13(21-12)20-11(22)3-4-19-14(23)24-7-15(16,17)18/h5-6H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate has a molecular weight of 375.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 60582436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).