2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid

C18H17ClN2O4S2 — CID 168639612

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(NCC(O)CCl)ccc1C=Cc1nc2ccccc2s1
InChIInChI=1S/C18H17ClN2O4S2/c19-10-14(22)11-20-13-7-5-12(17(9-13)27(23,24)25)6-8-18-21-15-3-1-2-4-16(15)26-18/h1-9,14,20,22H,10-11H2,(H,23,24,25)
InChIKeyNBWJMDIAXGKFPQ-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid

2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid (PubChem CID 168639612) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
PubChem CID168639612
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(NCC(O)CCl)ccc1C=Cc1nc2ccccc2s1
InChIInChI=1S/C18H17ClN2O4S2/c19-10-14(22)11-20-13-7-5-12(17(9-13)27(23,24)25)6-8-18-21-15-3-1-2-4-16(15)26-18/h1-9,14,20,22H,10-11H2,(H,23,24,25)
InChIKeyNBWJMDIAXGKFPQ-UHFFFAOYSA-N
XLogP3.72
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid
CID 168514715
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid
CID 168604685
disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173333414
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
CID 168639126
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21365574
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036
5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid
CID 21365595

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid (CID 168639612) is 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid is O=S(=O)(O)c1cc(NCC(O)CCl)ccc1C=Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
The InChIKey is NBWJMDIAXGKFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c19-10-14(22)11-20-13-7-5-12(17(9-13)27(23,24)25)6-8-18-21-15-3-1-2-4-16(15)26-18/h1-9,14,20,22H,10-11H2,(H,23,24,25).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid has a molecular weight of 424.93 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid is sourced from PubChem (CID 168639612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).