methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate

C15H9F3N2O4S2 — CID 55823981

IUPACmethyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)s1
InChIInChI=1S/C15H9F3N2O4S2/c1-23-13(22)10-5-4-9(25-10)12(21)20-14-19-8-3-2-7(6-11(8)26-14)24-15(16,17)18/h2-6H,1H3,(H,19,20,21)
InChIKeyBTDORUAXGYVBBH-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.30
Rot. Bonds4

About methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate (PubChem CID 55823981) has the molecular formula C15H9F3N2O4S2 and a molecular weight of 402.38 g/mol. Its IUPAC name is methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
PubChem CID55823981
Molecular FormulaC15H9F3N2O4S2
Molecular Weight402.38 g/mol
Exact Mass402.00
IUPAC Namemethyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)s1
InChIInChI=1S/C15H9F3N2O4S2/c1-23-13(22)10-5-4-9(25-10)12(21)20-14-19-8-3-2-7(6-11(8)26-14)24-15(16,17)18/h2-6H,1H3,(H,19,20,21)
InChIKeyBTDORUAXGYVBBH-UHFFFAOYSA-N
XLogP4.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-acetyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18126513
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-chloro-5-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75357215
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
3-(methanesulfonamido)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 35994079
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
N-tert-butyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 134241624
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3704578

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate (CID 55823981) is methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)s1.
What is the InChIKey of methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is BTDORUAXGYVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O4S2/c1-23-13(22)10-5-4-9(25-10)12(21)20-14-19-8-3-2-7(6-11(8)26-14)24-15(16,17)18/h2-6H,1H3,(H,19,20,21).
What are the key properties of methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 402.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 55823981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).