4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H18FN9O4S3 — CID 135310691

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CNC[C@@H]4F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H18FN9O4S3/c19-10-6-22-7-11(10)26-35(31,32)13-5-4-8(9-2-1-3-12-15(9)23-18(20)33-12)14(16(13)34(21,29)30)17-24-27-28-25-17/h1-5,10-11,22,26H,6-7H2,(H2,20,23)(H2,21,29,30)(H,24,25,27,28)/t10-,11-/m0/s1
InChIKeyVTCZVSYBKZUREZ-QWRGUYRKSA-N
MW539.60 g/mol
LogP-0.04
Rot. Bonds6

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310691) has the molecular formula C18H18FN9O4S3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135310691
Molecular FormulaC18H18FN9O4S3
Molecular Weight539.60 g/mol
Exact Mass539.06
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CNC[C@@H]4F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H18FN9O4S3/c19-10-6-22-7-11(10)26-35(31,32)13-5-4-8(9-2-1-3-12-15(9)23-18(20)33-12)14(16(13)34(21,29)30)17-24-27-28-25-17/h1-5,10-11,22,26H,6-7H2,(H2,20,23)(H2,21,29,30)(H,24,25,27,28)/t10-,11-/m0/s1
InChIKeyVTCZVSYBKZUREZ-QWRGUYRKSA-N
XLogP-0.04
TPSA211.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310691) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CNC[C@@H]4F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is VTCZVSYBKZUREZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H18FN9O4S3/c19-10-6-22-7-11(10)26-35(31,32)13-5-4-8(9-2-1-3-12-15(9)23-18(20)33-12)14(16(13)34(21,29)30)17-24-27-28-25-17/h1-5,10-11,22,26H,6-7H2,(H2,20,23)(H2,21,29,30)(H,24,25,27,28)/t10-,11-/m0/s1.
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 539.60 g/mol, XLogP of -0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).