4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide

C27H26FN5O5S3 — CID 138374692

IUPAC4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C(=O)Nc4nccs4)cc3)cc2s1
InChIInChI=1S/C27H26FN5O5S3/c1-14(2)41(37,38)23(25(36)30-13-22(34)31-17-7-8-17)26-32-20-12-19(28)18(11-21(20)40-26)15-3-5-16(6-4-15)24(35)33-27-29-9-10-39-27/h3-6,9-12,14,17,23H,7-8,13H2,1-2H3,(H,30,36)(H,31,34)(H,29,33,35)
InChIKeyHHJTXMCZLCYOGG-UHFFFAOYSA-N
MW615.73 g/mol
LogP4.07
Rot. Bonds10

About 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 138374692) has the molecular formula C27H26FN5O5S3 and a molecular weight of 615.73 g/mol. Its IUPAC name is 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID138374692
Molecular FormulaC27H26FN5O5S3
Molecular Weight615.73 g/mol
Exact Mass615.11
IUPAC Name4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C(=O)Nc4nccs4)cc3)cc2s1
InChIInChI=1S/C27H26FN5O5S3/c1-14(2)41(37,38)23(25(36)30-13-22(34)31-17-7-8-17)26-32-20-12-19(28)18(11-21(20)40-26)15-3-5-16(6-4-15)24(35)33-27-29-9-10-39-27/h3-6,9-12,14,17,23H,7-8,13H2,1-2H3,(H,30,36)(H,31,34)(H,29,33,35)
InChIKeyHHJTXMCZLCYOGG-UHFFFAOYSA-N
XLogP4.07
TPSA147.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 138374692) is 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide is CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C(=O)Nc4nccs4)cc3)cc2s1.
What is the InChIKey of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is HHJTXMCZLCYOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5S3/c1-14(2)41(37,38)23(25(36)30-13-22(34)31-17-7-8-17)26-32-20-12-19(28)18(11-21(20)40-26)15-3-5-16(6-4-15)24(35)33-27-29-9-10-39-27/h3-6,9-12,14,17,23H,7-8,13H2,1-2H3,(H,30,36)(H,31,34)(H,29,33,35).
What are the key properties of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide?
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 615.73 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-propan-2-ylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 138374692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).