N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

C20H19ClN4O3S3 — CID 6622712

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C)cc2s1
InChIInChI=1S/C20H19ClN4O3S3/c1-10(2)18(19(26)24-20-23-15-6-4-12(21)8-16(15)30-20)25-31(27,28)13-5-7-14-17(9-13)29-11(3)22-14/h4-10,18,25H,1-3H3,(H,23,24,26)
InChIKeyBGDQXCGGTXBCBY-UHFFFAOYSA-N
MW495.05 g/mol
LogP4.81
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (PubChem CID 6622712) has the molecular formula C20H19ClN4O3S3 and a molecular weight of 495.05 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
PubChem CID6622712
Molecular FormulaC20H19ClN4O3S3
Molecular Weight495.05 g/mol
Exact Mass494.03
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C)cc2s1
InChIInChI=1S/C20H19ClN4O3S3/c1-10(2)18(19(26)24-20-23-15-6-4-12(21)8-16(15)30-20)25-31(27,28)13-5-7-14-17(9-13)29-11(3)22-14/h4-10,18,25H,1-3H3,(H,23,24,26)
InChIKeyBGDQXCGGTXBCBY-UHFFFAOYSA-N
XLogP4.81
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (CID 6622712) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is Cc1nc2ccc(S(=O)(=O)NC(C(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The InChIKey is BGDQXCGGTXBCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S3/c1-10(2)18(19(26)24-20-23-15-6-4-12(21)8-16(15)30-20)25-31(27,28)13-5-7-14-17(9-13)29-11(3)22-14/h4-10,18,25H,1-3H3,(H,23,24,26).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide has a molecular weight of 495.05 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 6622712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).