(2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol

C17H16ClN3O4S2 — CID 122178268

IUPAC(2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol
SMILESC[C@@](O)(CO)c1ccc(-c2ncc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1
InChIInChI=1S/C17H16ClN3O4S2/c1-17(23,9-22)10-2-4-12(13(18)6-10)16-21-8-15(26-16)27(24,25)11-3-5-14(19)20-7-11/h2-8,22-23H,9H2,1H3,(H2,19,20)/t17-/m1/s1
InChIKeyNVRHWELRHNYZOU-QGZVFWFLSA-N
MW425.92 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol

(2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol (PubChem CID 122178268) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol
PubChem CID122178268
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC Name(2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol
SMILESC[C@@](O)(CO)c1ccc(-c2ncc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1
InChIInChI=1S/C17H16ClN3O4S2/c1-17(23,9-22)10-2-4-12(13(18)6-10)16-21-8-15(26-16)27(24,25)11-3-5-14(19)20-7-11/h2-8,22-23H,9H2,1H3,(H2,19,20)/t17-/m1/s1
InChIKeyNVRHWELRHNYZOU-QGZVFWFLSA-N
XLogP2.47
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol?
The IUPAC name of (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol (CID 122178268) is (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol.
What is the SMILES notation for (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol?
The canonical SMILES for (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol is C[C@@](O)(CO)c1ccc(-c2ncc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1.
What is the InChIKey of (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol?
The InChIKey is NVRHWELRHNYZOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-17(23,9-22)10-2-4-12(13(18)6-10)16-21-8-15(26-16)27(24,25)11-3-5-14(19)20-7-11/h2-8,22-23H,9H2,1H3,(H2,19,20)/t17-/m1/s1.
What are the key properties of (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol?
(2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol has a molecular weight of 425.92 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-[(6-amino-3-pyridinyl)sulfonyl]-1,3-thiazol-2-yl]-3-chlorophenyl]propane-1,2-diol is sourced from PubChem (CID 122178268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).