(2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid

C16H14ClN3O2S2 — CID 58678408

IUPAC(2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESN[C@@H](Cc1cccc(CSc2nc3ccc(Cl)cc3s2)n1)C(=O)O
InChIInChI=1S/C16H14ClN3O2S2/c17-9-4-5-13-14(6-9)24-16(20-13)23-8-11-3-1-2-10(19-11)7-12(18)15(21)22/h1-6,12H,7-8,18H2,(H,21,22)/t12-/m0/s1
InChIKeyMQNIZRDVNFOJGN-LBPRGKRZSA-N
MW379.89 g/mol
LogP3.59
Rot. Bonds6

About (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid

(2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid (PubChem CID 58678408) has the molecular formula C16H14ClN3O2S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
PubChem CID58678408
Molecular FormulaC16H14ClN3O2S2
Molecular Weight379.89 g/mol
Exact Mass379.02
IUPAC Name(2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESN[C@@H](Cc1cccc(CSc2nc3ccc(Cl)cc3s2)n1)C(=O)O
InChIInChI=1S/C16H14ClN3O2S2/c17-9-4-5-13-14(6-9)24-16(20-13)23-8-11-3-1-2-10(19-11)7-12(18)15(21)22/h1-6,12H,7-8,18H2,(H,21,22)/t12-/m0/s1
InChIKeyMQNIZRDVNFOJGN-LBPRGKRZSA-N
XLogP3.59
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
CID 58678286
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10276953
2-amino-3-[(6-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79240904
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 103049424
(2S)-2-amino-3-(6-formyl-2-pyridinyl)propanoic acid
CID 55297066
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379
(2R)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 29048022
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2751701
2-benzylsulfanyl-1,3-benzothiazol-6-ol
CID 14749857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid (CID 58678408) is (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid is N[C@@H](Cc1cccc(CSc2nc3ccc(Cl)cc3s2)n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
The InChIKey is MQNIZRDVNFOJGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14ClN3O2S2/c17-9-4-5-13-14(6-9)24-16(20-13)23-8-11-3-1-2-10(19-11)7-12(18)15(21)22/h1-6,12H,7-8,18H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
(2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid has a molecular weight of 379.89 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 58678408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).