N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

C23H21FN4O4S3 — CID 137374956

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCc1nc2cc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(C)(=O)=O)nc4cc3F)ccc2s1
InChIInChI=1S/C23H21FN4O4S3/c1-11-26-16-7-12(3-6-18(16)33-11)14-8-19-17(9-15(14)24)28-23(34-19)21(35(2,31)32)22(30)25-10-20(29)27-13-4-5-13/h3,6-9,13,21H,4-5,10H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyNZRHAGGBABXVRQ-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.50
Rot. Bonds7

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 137374956) has the molecular formula C23H21FN4O4S3 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
PubChem CID137374956
Molecular FormulaC23H21FN4O4S3
Molecular Weight532.64 g/mol
Exact Mass532.07
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCc1nc2cc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(C)(=O)=O)nc4cc3F)ccc2s1
InChIInChI=1S/C23H21FN4O4S3/c1-11-26-16-7-12(3-6-18(16)33-11)14-8-19-17(9-15(14)24)28-23(34-19)21(35(2,31)32)22(30)25-10-20(29)27-13-4-5-13/h3,6-9,13,21H,4-5,10H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyNZRHAGGBABXVRQ-UHFFFAOYSA-N
XLogP3.50
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 137374956) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is Cc1nc2cc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(C)(=O)=O)nc4cc3F)ccc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The InChIKey is NZRHAGGBABXVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S3/c1-11-26-16-7-12(3-6-18(16)33-11)14-8-19-17(9-15(14)24)28-23(34-19)21(35(2,31)32)22(30)25-10-20(29)27-13-4-5-13/h3,6-9,13,21H,4-5,10H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 532.64 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137374956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).