3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid

C18H21N3O6S4 — CID 174994671

IUPAC3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
SMILESCCC1c2ccc(S(=O)(=O)O)cc2SN1NN1Sc2cc(S(=O)(=O)O)ccc2C1CC
InChIInChI=1S/C18H21N3O6S4/c1-3-15-13-7-5-11(30(22,23)24)9-17(13)28-20(15)19-21-16(4-2)14-8-6-12(31(25,26)27)10-18(14)29-21/h5-10,15-16,19H,3-4H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyKDIXDZBIRKHFMJ-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.85
Rot. Bonds6

About 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid

3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid (PubChem CID 174994671) has the molecular formula C18H21N3O6S4 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
PubChem CID174994671
Molecular FormulaC18H21N3O6S4
Molecular Weight503.65 g/mol
Exact Mass503.03
IUPAC Name3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
SMILESCCC1c2ccc(S(=O)(=O)O)cc2SN1NN1Sc2cc(S(=O)(=O)O)ccc2C1CC
InChIInChI=1S/C18H21N3O6S4/c1-3-15-13-7-5-11(30(22,23)24)9-17(13)28-20(15)19-21-16(4-2)14-8-6-12(31(25,26)27)10-18(14)29-21/h5-10,15-16,19H,3-4H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyKDIXDZBIRKHFMJ-UHFFFAOYSA-N
XLogP3.85
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
CID 175312592
2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 139597058
2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid
CID 175377121
2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 129147850
2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid
CID 129115211
N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
CID 162312873
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
CID 174972940
tetrasodium;5,11,17,23-tetrasulfo-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
CID 102316264
9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
CID 141007243
8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid
CID 172758867
4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid
CID 88634549

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid?
The IUPAC name of 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid (CID 174994671) is 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid?
The canonical SMILES for 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid is CCC1c2ccc(S(=O)(=O)O)cc2SN1NN1Sc2cc(S(=O)(=O)O)ccc2C1CC.
What is the InChIKey of 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid?
The InChIKey is KDIXDZBIRKHFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S4/c1-3-15-13-7-5-11(30(22,23)24)9-17(13)28-20(15)19-21-16(4-2)14-8-6-12(31(25,26)27)10-18(14)29-21/h5-10,15-16,19H,3-4H2,1-2H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid?
3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid has a molecular weight of 503.65 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 174994671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).