N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C26H18F3N5O3S — CID 59454506

IUPACN-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H18F3N5O3S/c27-26(28,29)15-6-8-16(9-7-15)31-24(36)32-17-2-1-3-18(12-17)37-21-11-10-20-22(19(21)13-30)38-25(33-20)34-23(35)14-4-5-14/h1-3,6-12,14H,4-5H2,(H2,31,32,36)(H,33,34,35)
InChIKeyMGQACLBERKFVLV-UHFFFAOYSA-N
MW537.52 g/mol
LogP6.97
Rot. Bonds6

About N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 59454506) has the molecular formula C26H18F3N5O3S and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID59454506
Molecular FormulaC26H18F3N5O3S
Molecular Weight537.52 g/mol
Exact Mass537.11
IUPAC NameN-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H18F3N5O3S/c27-26(28,29)15-6-8-16(9-7-15)31-24(36)32-17-2-1-3-18(12-17)37-21-11-10-20-22(19(21)13-30)38-25(33-20)34-23(35)14-4-5-14/h1-3,6-12,14H,4-5H2,(H2,31,32,36)(H,33,34,35)
InChIKeyMGQACLBERKFVLV-UHFFFAOYSA-N
XLogP6.97
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 59454506) is N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is N#Cc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is MGQACLBERKFVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3S/c27-26(28,29)15-6-8-16(9-7-15)31-24(36)32-17-2-1-3-18(12-17)37-21-11-10-20-22(19(21)13-30)38-25(33-20)34-23(35)14-4-5-14/h1-3,6-12,14H,4-5H2,(H2,31,32,36)(H,33,34,35).
What are the key properties of N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 537.52 g/mol, XLogP of 6.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59454506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).