(2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide

C27H23ClN4O4S2 — CID 98201500

IUPAC(2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide
SMILESCOc1ccc2sc(NC(=O)C[C@@H](Cc3ccc(Cl)cc3)C(=O)Nc3nc4cc(OC)ccc4s3)nc2c1
InChIInChI=1S/C27H23ClN4O4S2/c1-35-18-7-9-22-20(13-18)29-26(37-22)31-24(33)12-16(11-15-3-5-17(28)6-4-15)25(34)32-27-30-21-14-19(36-2)8-10-23(21)38-27/h3-10,13-14,16H,11-12H2,1-2H3,(H,29,31,33)(H,30,32,34)/t16-/m1/s1
InChIKeyDDABHYZCKAXPJX-MRXNPFEDSA-N
MW567.09 g/mol
LogP6.40
Rot. Bonds9

About (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide

(2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide (PubChem CID 98201500) has the molecular formula C27H23ClN4O4S2 and a molecular weight of 567.09 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide
PubChem CID98201500
Molecular FormulaC27H23ClN4O4S2
Molecular Weight567.09 g/mol
Exact Mass566.08
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide
SMILESCOc1ccc2sc(NC(=O)C[C@@H](Cc3ccc(Cl)cc3)C(=O)Nc3nc4cc(OC)ccc4s3)nc2c1
InChIInChI=1S/C27H23ClN4O4S2/c1-35-18-7-9-22-20(13-18)29-26(37-22)31-24(33)12-16(11-15-3-5-17(28)6-4-15)25(34)32-27-30-21-14-19(36-2)8-10-23(21)38-27/h3-10,13-14,16H,11-12H2,1-2H3,(H,29,31,33)(H,30,32,34)/t16-/m1/s1
InChIKeyDDABHYZCKAXPJX-MRXNPFEDSA-N
XLogP6.40
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 90486799
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 4036340
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide (CID 98201500) is (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide is COc1ccc2sc(NC(=O)C[C@@H](Cc3ccc(Cl)cc3)C(=O)Nc3nc4cc(OC)ccc4s3)nc2c1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide?
The InChIKey is DDABHYZCKAXPJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23ClN4O4S2/c1-35-18-7-9-22-20(13-18)29-26(37-22)31-24(33)12-16(11-15-3-5-17(28)6-4-15)25(34)32-27-30-21-14-19(36-2)8-10-23(21)38-27/h3-10,13-14,16H,11-12H2,1-2H3,(H,29,31,33)(H,30,32,34)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide?
(2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide has a molecular weight of 567.09 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide is sourced from PubChem (CID 98201500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).