3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

C16H20F3N5O3S2 — CID 135215742

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(C2NNC(C(F)F)S2)c2cc(S(=O)(=O)NC3(C)CC3)c(F)cc21
InChIInChI=1S/C16H20F3N5O3S2/c1-3-23-9-6-8(17)11(29(26,27)22-16(2)4-5-16)7-10(9)24(15(23)25)14-21-20-13(28-14)12(18)19/h6-7,12-14,20-22H,3-5H2,1-2H3
InChIKeyFSSOVHKMMQLROA-UHFFFAOYSA-N
MW451.50 g/mol
LogP1.68
Rot. Bonds6

About 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 135215742) has the molecular formula C16H20F3N5O3S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID135215742
Molecular FormulaC16H20F3N5O3S2
Molecular Weight451.50 g/mol
Exact Mass451.10
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(C2NNC(C(F)F)S2)c2cc(S(=O)(=O)NC3(C)CC3)c(F)cc21
InChIInChI=1S/C16H20F3N5O3S2/c1-3-23-9-6-8(17)11(29(26,27)22-16(2)4-5-16)7-10(9)24(15(23)25)14-21-20-13(28-14)12(18)19/h6-7,12-14,20-22H,3-5H2,1-2H3
InChIKeyFSSOVHKMMQLROA-UHFFFAOYSA-N
XLogP1.68
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (CID 135215742) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(C2NNC(C(F)F)S2)c2cc(S(=O)(=O)NC3(C)CC3)c(F)cc21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is FSSOVHKMMQLROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O3S2/c1-3-23-9-6-8(17)11(29(26,27)22-16(2)4-5-16)7-10(9)24(15(23)25)14-21-20-13(28-14)12(18)19/h6-7,12-14,20-22H,3-5H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 451.50 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 135215742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).