1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid

C17H14N4O7S4 — CID 174961880

IUPAC1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid
SMILESO=C(NC(c1nc2ccccc2s1)S(=O)(=O)O)NC(c1nc2ccccc2s1)S(=O)(=O)O
InChIInChI=1S/C17H14N4O7S4/c22-17(20-15(31(23,24)25)13-18-9-5-1-3-7-11(9)29-13)21-16(32(26,27)28)14-19-10-6-2-4-8-12(10)30-14/h1-8,15-16H,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyPKBNTIDEQSVKRE-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.68
Rot. Bonds6

About 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid

1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid (PubChem CID 174961880) has the molecular formula C17H14N4O7S4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid
PubChem CID174961880
Molecular FormulaC17H14N4O7S4
Molecular Weight514.59 g/mol
Exact Mass513.97
IUPAC Name1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid
SMILESO=C(NC(c1nc2ccccc2s1)S(=O)(=O)O)NC(c1nc2ccccc2s1)S(=O)(=O)O
InChIInChI=1S/C17H14N4O7S4/c22-17(20-15(31(23,24)25)13-18-9-5-1-3-7-11(9)29-13)21-16(32(26,27)28)14-19-10-6-2-4-8-12(10)30-14/h1-8,15-16H,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyPKBNTIDEQSVKRE-UHFFFAOYSA-N
XLogP2.68
TPSA175.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
2-(1,3-benzothiazol-2-yl)-N-hydroxy-2-phenylacetamide
CID 87443913
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9048246
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid?
The IUPAC name of 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid (CID 174961880) is 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid?
The canonical SMILES for 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid is O=C(NC(c1nc2ccccc2s1)S(=O)(=O)O)NC(c1nc2ccccc2s1)S(=O)(=O)O.
What is the InChIKey of 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid?
The InChIKey is PKBNTIDEQSVKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O7S4/c22-17(20-15(31(23,24)25)13-18-9-5-1-3-7-11(9)29-13)21-16(32(26,27)28)14-19-10-6-2-4-8-12(10)30-14/h1-8,15-16H,(H2,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid?
1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid has a molecular weight of 514.59 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid is sourced from PubChem (CID 174961880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).